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Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium
Author(s) -
GongYi Hong,
XiaoYan Cao,
DianXun Wang,
LeMm Li,
GuangXian Xu
Publication year - 1998
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19980160303
Subject(s) - chemistry , dimer , density functional theory , ab initio , monomer , ring (chemistry) , computational chemistry , ab initio quantum chemistry methods , electronic structure , crystallography , molecule , polymer , organic chemistry
The electronic and molecular structures of the monomer and dimer of trimethylaluminium have been studied using density functional theory and ab initio MP2 method. The optimized geometry of the monomer Al(CH 3 ) 3 is of C 3h symmetry, whew that of the dimer [Al(CH 3 ) 3 ] 2 contains a carbon‐bridged four‐membered ring structure with C 2h symmetry. The hydrogen‐bridged six‐membered ring structure is found to be unstable. The calculated dimerization energy for the four‐membered ring structure is 78 kJ/mol, in close proximity to the experimental due of 85.27 kJ/mol.